Information card for entry 7202683

Structure parameters

• Chemical name: brucinium bromide dihydrate
• Formula: C23 H31 Br N2 O6
• Calculated formula: C23 H31 Br N2 O6
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[Br-].O.O
• Title of publication: Intermolecular hinge?a new function of the C?H?? hydrogen bond
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 570
• a: 7.475 ± 0.002 Å
• b: 11.848 ± 0.003 Å
• c: 12.856 ± 0.003 Å
• α: 90°
• β: 103.12 ± 0.03°
• γ: 90°
• Cell volume: 1108.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No